Modeling Solute Diffusion in Polymeric Membranes for Gas Separations

模拟气体分离聚合物膜中的溶质扩散

• 批准号: 1507030
• 负责人: Sanat Kumar
• 金额: $ 34.5万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-08-01 至 2018-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1507030&HistoricalAwards=false
• 关键词: Modeling; Solute; Diffusion; Polymeric; Membranes

Nontechnical SummaryThis award supports a computational driven approach to develop the design principles of polymeric membranes which present an efficient solution for emergent technologies, such as CO2 capture and natural gas purification. While there have been many advances made in this field, most of them have been performed empirically - consequently, it is reasonable to state that there is little quantitative understanding of the molecular principles that control the separation ability of these membrane materials. Driven by these facts, here we propose to critically delineate the underpinnings of these separation technologies using a suite of molecular simulation methods on a variety of models, going from those directly relevant to experiment to ones that focus in extracting universal principles. The successful completion of the proposed research could result in the development of computational tools and fundamental understanding that could facilitate robust design methodologies for polymeric membranes specific to current and emerging clean energy technologies. Highly permeable, but selective, polymeric materials will enable efficient, low-cost, CO2 separations. These research efforts will be coupled to a suite of education and outreach activities. Driven by the group's recent success in recruiting high school and undergraduate students for summer research, the proposal is to continue to recruit students from historically minority schools, as well as undergraduate and high school students from the greater New York City area. The PI's group has previously worked with several women and minority high school students who have subsequently decided to study science and engineering in college. The proposal is to continue this pipeline approach to recruit and retain underrepresented minorities in science and engineering fields.Technical SummaryThis award supports a computationally-driven approach to develop the design principles of polymeric materials for membrane applications - materials which present an efficient solution for emergent technologies, such as CO2 capture and natural gas purification. These polymeric materials have to be capable of selective and efficient transport of gases. The main objective of the proposed research is to critically delineate factors controlling separation processes in polymeric membranes by using a suite of molecular simulation methods, going from those directly relevant to experiment to ones that focus in extracting universal principles. The PI's approach is focused on the local, vibrational dynamics of a dense glassy polymer, as characterized by the long-time plateau value of the mean-squared displacement of the frozen matrix. This is postulated to define the appropriate dynamic "free-volume" metric. The PI's group will establish: if this dynamic "free-volume" metric is universal, if it has experimental backing, and how it is affected by chain stiffness, chain packing, solute-solvent interactions, the solute size and shape, the glassiness of the matrix, and the presence of heterogeneities such as nanoparticles. This will be achieved through a fundamental, simulation-based understanding of this relationship. The successful completion of the proposed research could result in the development of computational tools and fundamental understanding that could facilitate design methodologies for polymeric and polymer-hybrid membranes specific to current and emerging clean energy technologies. Highly permeable, but selective, polymeric materials will enable efficient, low-cost, CO2 separations. These research efforts will be coupled to a suite of education and outreach activities. Driven by the PI's group recent success in recruiting high school and undergraduate students for summer research, the proposal is to continue recruitment of students from historically minority schools, as well as undergraduate and high school students from the greater New York City area. The PI's group has previously worked with several women and minority high school students who have subsequently decided to study science and engineering in college. The proposal is to continue this pipeline approach to recruit and retain underrepresented minorities in science and engineering fields.

非技术摘要这一奖项支持一种计算驱动的方法来开发聚合物膜的设计原理，该方法为新兴技术（例如CO2捕获和天然气纯化）提供了有效的解决方案。尽管在这一领域取得了许多进步，但大多数都在经验上进行了 - 因此，合理地指出，对控制这些膜材料的分离能力的分子原理几乎没有定量的理解。在这些事实的驱动下，我们建议在各种模型上使用一套分子仿真方法对这些分离技术的基础进行批判性描述，从直接相关的模型到实验的模型到专注于提取普遍原理的模型。拟议研究的成功完成可能会导致计算工具的发展和基本理解，这可能有助于针对当前和新兴的清洁能源技术的聚合膜的强大设计方法。高度渗透但选择性的聚合物材料将使有效的低成本，二氧化碳分离。这些研究工作将与一套教育和外展活动相结合。在该小组最近在招募高中和本科生进行夏季研究方面取得成功的驱动下，该提议将继续招募来自历史悠久的少数民族学校的学生，以及大纽约市地区的本科生和高中生。 PI的小组以前曾与几位女性和少数民族高中学生合作，后来决定在大学学习科学和工程学。该提议是继续这种管道方法，以招募并保留了科学和工程领域中代表性不足的少数群体。技术摘要奖支持一种计算驱动的方法，用于开发用于膜应用的设计原理 - 用于材料，这些材料为出现的材料提供了有效的解决方案，例如CO2捕获和天然气体纯化。这些聚合物材料必须能够选择性地运输气体。拟议的研究的主要目的是通过使用一套分子模拟方法来批判性地描绘聚合膜中分离过程的因素，从直接相关的那些分子模拟方法到专注于提取普遍原理的方法。 PI的方法集中在密集的玻璃状聚合物的局部振动动力学上，其特征是冷冻基质的均值位移的长期高原值。据说这是为了定义适当的动态“自由体积”度量。 PI的组将确定：如果这种动态的“自由体积”度量是通用的，如果它具有实验性支持，以及它如何受到链刚度，链条堆积，溶质 - 溶剂 - 溶质相互作用的影响，溶质的尺寸和形状，矩阵的玻璃度以及诸如NanAnoparticles等异质性的存在。这将通过对这种关系的基本，基于模拟的理解来实现。 拟议的研究的成功完成可能会导致计算工具的发展和基本理解，从而有助于针对当前和新兴清洁能源技术的聚合物和聚合物杂交膜的设计方法。高度渗透但选择性的聚合物材料将使有效的低成本，二氧化碳分离。这些研究工作将与一套教育和外展活动相结合。在PI小组最近在招募高中和本科生进行夏季研究方面的成功的驱动下，该提议将继续招募来自历史悠久的少数民族学校的学生，以及大纽约地区的本科生和高中生。 PI的小组以前曾与几位女性和少数民族高中学生合作，后来决定在大学学习科学和工程学。该提案是继续这种管道方法，以招募和保留代表性不足的科学和工程领域的少数民族。